NP-MRD: Showing NP-Card for 2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid (NP0280639)

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Record Information

Version

2.0

Created at

2022-09-09 06:32:53 UTC

Updated at

2022-09-09 06:32:53 UTC

NP-MRD ID

NP0280639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid

Description

2-Hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid is found in Gymnadenia conopsea. Based on a literature review very few articles have been published on 2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092208322D          

 33 34  0  0  0  0            999 V2000
   -1.3480    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  2  0  0  0  0
 16 33  1  0  0  0  0
M  END

     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
   -6.5671    2.2822    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4880    1.3919    2.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    0.9811    0.9648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7860    2.1750    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606   -0.0278   -0.0054 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.1391    0.4326   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1362    1.5670   -1.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8890   -0.4113   -1.0296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5056   -1.3331   -1.9135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -1.1563   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -0.5858    0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -2.4982   -0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606   -3.2471   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508   -2.6536   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -2.7160   -1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452   -2.1706   -2.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506   -1.5260   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595   -0.9963   -1.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407   -0.3763   -0.5733 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3816    0.9842   -0.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125    1.7285   -0.0321 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3083    2.5195    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861    1.7690    1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1855    0.9059    0.6428 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1805    1.7444    1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7582    0.0064   -0.4505 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9625   -0.5498   -0.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -1.0216   -0.7729 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8403   -1.4778   -2.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -1.4892    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -2.0380    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9428    2.8614    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1670    3.0154    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4349    1.7870    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    1.9678    2.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6699    0.4483    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    2.0228    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081    2.9502    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562    2.6512   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314   -2.0050    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9153    1.9482   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    0.4531   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -1.3358   -2.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -3.3371    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -4.2715   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731   -3.2118   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384   -2.2131   -3.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -0.4344    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743    2.4943   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.3008    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    3.0764    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    2.3841    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7243    0.2797    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1865    1.7525    2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716    0.6302   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 30 31  1  0
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  7  8  2  0
 33 16  1  0
 30 21  1  0
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  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
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 27 57  1  0
 28 58  1  6
 29 59  1  0
 30 60  1  1
 31 61  1  0
 32 62  1  0
 33 63  1  0
  9 44  1  0
M  END


  Mrv1652309092208322D          

 33 34  0  0  0  0            999 V2000
   -1.3480    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 32 33  2  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(O)(C(O)C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O12/c1-3-10(2)21(30,20(28)29)17(26)18(27)31-9-11-4-6-12(7-5-11)32-19-16(25)15(24)14(23)13(8-22)33-19/h4-7,10,13-17,19,22-26,30H,3,8-9H2,1-2H3,(H,28,29)

> <INCHI_KEY>
YNBRZYRPQNAIIL-UHFFFAOYSA-N

> <FORMULA>
C21H30O12

> <MOLECULAR_WEIGHT>
474.459

> <EXACT_MASS>
474.173726406

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.392999126358276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid

> <JCHEM_LOGP>
-0.7652363580000008

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.468029538837119

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.536833877975524

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686494

> <JCHEM_POLAR_SURFACE_AREA>
203.44

> <JCHEM_REFRACTIVITY>
108.03030000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.516   2.516   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.976   2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.976   5.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   10                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32   19   33                                                       
CONECT   33   32   16                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoate	Generator

Chemical Formula

C₂₁H₃₀O₁₂

Average Mass

474.4590 Da

Monoisotopic Mass

474.17373 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)(C(O)C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C21H30O12/c1-3-10(2)21(30,20(28)29)17(26)18(27)31-9-11-4-6-12(7-5-11)32-19-16(25)15(24)14(23)13(8-22)33-19/h4-7,10,13-17,19,22-26,30H,3,8-9H2,1-2H3,(H,28,29)

InChI Key

YNBRZYRPQNAIIL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gymnadenia conopsea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Benzyloxycarbonyl
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Fatty acid ester
Alpha-hydroxy acid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Hydroxy acid
Oxane
Monosaccharide
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163067535

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid (NP0280639)

MOL for NP0280639 (2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid)

3D MOL for NP0280639 (2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid)

3D SDF for NP0280639 (2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid)

3D-SDF for NP0280639 (2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid)

PDB for NP0280639 (2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid)

3D PDB for NP0280639 (2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid)

SMILES for NP0280639 (2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid)

INCHI for NP0280639 (2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid)

Structure for NP0280639 (2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid)

3D Structure for NP0280639 (2-hydroxy-2-{1-hydroxy-2-oxo-2-[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]ethyl}-3-methylpentanoic acid)